run

fun run(serviceDir: Path, inmol: String, inType: Antechamber.InType, atomTypes: Antechamber.AtomTypes, useACDoctor: Boolean = true, generateCharges: Antechamber.ChargeMethod? = null, netCharge: Int? = null, sqmOptions: SQM.Options = SQM.Options()): Antechamber.Results